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Workflow Engineering in Materials Design within the BATTERY 2030+ Project

Schaarschmidt, J. ORCID iD icon; Yuan, J.; Strunk, T.; Kondov, I. ORCID iD icon; Huber, S. P.; Pizzi, G.; Kahle, L.; Bölle, F. T.; Castelli, I. E.; Vegge, T.; Hanke, F.; Hickel, T.; Neugebauer, J.; Rêgo, C. R. C.; Wenzel, W.


In recent years, modeling and simulation of materials have become indispensable to complement experiments in materials design. High-throughput simulations increasingly aid researchers in selecting the most promising materials for experimental studies or by providing insights inaccessible by experiment. However, this often requires multiple simulation tools to meet the modeling goal. As a result, methods and tools are needed to enable extensive-scale simulations with streamlined execution of all tasks within a complex simulation protocol, including the transfer and adaptation of data between calculations. These methods should allow rapid prototyping of new protocols and proper documentation of the process. Here an overview of the benefits and challenges of workflow engineering in virtual material design is presented. Furthermore, a selection of prominent scientific workflow frameworks used for the research in the BATTERY 2030+ project is presented. Their strengths and weaknesses as well as a selection of use cases in which workflow frameworks significantly contributed to the respective studies are discussed.

Verlagsausgabe §
DOI: 10.5445/IR/1000141579
Veröffentlicht am 03.01.2022
DOI: 10.1002/aenm.202102638
Zitationen: 11
Web of Science
Zitationen: 8
Zitationen: 12
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Steinbuch Centre for Computing (SCC)
Universität Karlsruhe (TH) – Zentrale Einrichtungen (Zentrale Einrichtungen)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2022
Sprache Englisch
Identifikator ISSN: 1614-6832, 1614-6840
KITopen-ID: 1000141579
HGF-Programm 43.31.01 (POF IV, LK 01) Multifunctionality Molecular Design & Material Architecture
Weitere HGF-Programme 38.02.01 (POF IV, LK 01) Fundamentals and Materials
46.21.01 (POF IV, LK 01) Domain-Specific Simulation & SDLs and Research Groups
Erschienen in Advanced Energy Materials
Verlag Wiley-VCH Verlag
Band 12
Heft 17
Seiten Art.-Nr.: 2102638
Vorab online veröffentlicht am 16.12.2021
Nachgewiesen in Dimensions
Web of Science
KIT – Die Forschungsuniversität in der Helmholtz-Gemeinschaft
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